methyl 3-hydroxybutanoate

CAS No. 1487-49-6

Formula: C5H10O3
Basic Info

Formula
C5H10O3
Molecular Weight
118.131
Exact Mass
118.063
LogP
-0.0697
PSA
46.53
Synonyms

EINECS 216-068-1

Methyl 3-hydroxybutyrate

BUTYRIC ACID,3-HYDROXY-,METHYL ESTER

Butanoic acid,3-hydroxy-,methyl ester

3-hydroxybutyric acid methyl ester

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Properties
Density
1.05g/cm3
Boiling Point
161.9ºC at 760mmHg
Flash Point
71.7ºC
Refractive Index
1.42
Spectrum
NMR Spectrum 1H NMR : Predict
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Analysis Methods
Van Den Dool and Kratz RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
DB-1
Retention index
864.
Temperature Control
Method
temperature ramp
Comments
25. m/0.2 mm/0.33 μm, 4. K/min; T<sub>start</sub>: 50. C; T<sub>end</sub>: 300. C
Reference
Osorio, C.Alarcon, M.Moreno, C.Bonilla, A.Barrios, J.Garzon, C.Duque, C.Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. P.)J. Agric. Food Chem.2006, 54, 2, 509-516.
Van Den Dool and Kratz RI, non-polar column, temperature ramp
expand collapse
Column Shape
Capillary
Active Phase(℃)
HP-5MS
Retention index
858.
Temperature Control
Method
temperature ramp
Comments
30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
Reference
Pino, J.A.Mesa, J.Muñoz, Y.Martí, M.P.Marbot, R.Volatile components from mango (Mangifera indica L.) cultivarsJ. Agric. Food Chem.2005, 53, 6, 2213-2223.
Van Den Dool and Kratz RI, non-polar column, temperature ramp
expand collapse
Column Shape
Capillary
Active Phase(℃)
CP Sil 5 CB
Retention index
820.
Temperature Control
Method
temperature ramp
Comments
60. m/0.32 mm/0.25 μm, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min
Reference
Pino, J.Almora, K.Marbot, R.Volatile components of papaya (Carica papaya L., maradol variety) fruitFlavour Fragr. J.2003, 18, 6, 492-496.
Van Den Dool and Kratz RI, non-polar column, temperature ramp
expand collapse
Column Shape
Capillary
Active Phase(℃)
HP-5MS
Retention index
859.
Temperature Control
Method
temperature ramp
Comments
30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 3. K/min, 200. C @ 20. min
Reference
Kim T.H.Kim T.H.Shin J.H.Yu E.J.Kim Y.S.Lee H.J.Characteristics of aroma-active compounds in the pectin-elicited suspension culture of Zanthoxylum piperitum (prickly ash)Biotechnology Letters2002, 24, 7, 551-556.
Van Den Dool and Kratz RI, non-polar column, custom temperature program
expand collapse
Column Shape
Capillary
Active Phase(℃)
VF-5MS
Retention index
882.5
Temperature Control
Method
custom temperature program
Comments
30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C
Reference
Tret'yakov, K.V.Retention Data. NIST Mass Spectrometry Data Center.NIST Mass Spectrometry Data Center, 2007.
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